Benchmark Phaseless Auxiliary-Field Quantum Monte Carlo Method for Small Molecules

[Image: see text] We report a scalable Fortran implementation of the phaseless auxiliary-field quantum Monte Carlo (ph-AFQMC) and demonstrate its excellent performance and beneficial scaling with respect to system size. Furthermore, we investigate modifications of the phaseless approximation that ca...

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Detalles Bibliográficos
Autores principales: Sukurma, Zoran, Schlipf, Martin, Humer, Moritz, Taheridehkordi, Amir, Kresse, Georg
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10413869/
https://www.ncbi.nlm.nih.gov/pubmed/37470356
http://dx.doi.org/10.1021/acs.jctc.3c00322

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10413869/
https://www.ncbi.nlm.nih.gov/pubmed/37470356
http://dx.doi.org/10.1021/acs.jctc.3c00322

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